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MMsINC code: MMs02844240

Type: Neutral
Formula: C₁₉H₁₈ClNO₂S

SMILES:

Clc1ccccc1C(SCC)c1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H18ClNO2S/c1-3-24-18(12-8-4-6-10-14(12)20)16-13-9-5-7-11-15(13)21(2)17(16)19(22)23/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6399 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -5.48595	SlogP: 5.8271	Reactive groups: 0

Topological Properties
Globularity: 0.639288	Sterimol/B1: 1.969	Sterimol/B2: 3.02757	Sterimol/B3: 7.56178
Sterimol/B4: 8.8608	Sterimol/L: 12.4332

Surface and Volume Properties
Accessible surface: 559.516	Positive charged surface: 329.215	Negative charged surface: 228.332	Volume: 330.875
Hydrophobic surface: 456.654	Hydrophilic surface: 102.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02844241
PUBCHEM-ZINC02002448